MMsINC Database Search


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MMsINC code: MMs00221913

Type: Neutral
Formula: C₁₅H₁₈N₂O₄S₃

SMILES:

s1cccc1CNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1

InChI:

InChI=1/C15H18N2O4S3/c18-23(19,16-12-13-4-3-11-22-13)14-5-7-15(8-6-14)24(20,21)17-9-1-2-10-17/h3-8,11,16H,1-2,9-10,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.88462 kcal/mol

Physical Properties
Molecular Weight: 386.517 g/mol	logS: -3.26337	SlogP: 2.2775	Reactive groups: 0

Topological Properties
Globularity: 0.069477	Sterimol/B1: 3.13324	Sterimol/B2: 3.41059	Sterimol/B3: 3.8641
Sterimol/B4: 6.1594	Sterimol/L: 18.7399

Surface and Volume Properties
Accessible surface: 608.278	Positive charged surface: 314.704	Negative charged surface: 293.574	Volume: 324.375
Hydrophobic surface: 463.547	Hydrophilic surface: 144.731

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.